title: Fe-TPP coordination network with metalloporphyrinic neutral radicals and face-to-face and edge-to-face π-π stacking.
abstract: Compound ([FeTPPbipy](•))n (TPP = meso-tetraphenylporphyrin and bipy = 4,4'-bipyridine) is the first example of a Fe-TPP-bipy coordination network, and it consists of 1D polymers packed through face-to-face and edge-to-face π-π interactions. The compound has been investigated by means of X-ray diffraction, IR, Mössbauer, UV-visible, and EPR spectroscopies, thermogravimetry, magnetic susceptibility measurements, and quantum-mechanical density functional theory (DFT) and time-dependent DFT calculations. The chemical formula for this compound can be confusing because it is compatible with Fe(II) and TPP(2-) anions. However, the spectroscopic and magnetic properties of this compound are consistent with the presence of low-spin Fe(III) ions and [FeTPPbipy](•) neutral radicals. These radicals are proposed to be formed by the reduction of metalloporphyrin, and the quantum-mechanical calculations are consistent with the fact that the acquired electrons are located on the phenyl groups of TPP.
authors.affiliation: Departamento de Mineralogía y Petrología, Facultad de Ciencia y Tecnología, Universidad del País Vasco (UPV/EHU), Apartado 644, 48080 Bilbao, Spain.
authors.forename: Arkaitz
authors.initials: A
authors.lastname: Fidalgo-Marijuan
authors.forename: Gotzone
authors.initials: G
authors.lastname: Barandika
authors.forename: Begoña
authors.initials: B
authors.lastname: Bazán
authors.forename: Miren Karmele
authors.initials: MK
authors.lastname: Urtiaga
authors.forename: Luis
authors.initials: L
authors.lastname: Lezama
authors.forename: María Isabel
authors.initials: MI
authors.lastname: Arriortua
mesh_terms: D004583:Electrons; D058085:Iron Compounds / Q000737:chemistry*; D008665:Metalloporphyrins / Q000737:chemistry*; D008958:Models, Molecular; D011166:Porphyrins / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry; D011789:Quantum Theory; D014961:X-Ray Diffraction
chemical_list: D058085:Iron Compounds; D008665:Metalloporphyrins; D011166:Porphyrins; D011725:Pyridines; C409084:tetraphenylporphyrin; C034306:4,4'-bipyridyl